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[ CAS No. 14389-86-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14389-86-7
Chemical Structure| 14389-86-7
Structure of 14389-86-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14389-86-7 ]

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Product Details of [ 14389-86-7 ]

CAS No. :14389-86-7 MDL No. :MFCD00051940
Formula : C14H12O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GMOYUTKNPLBTMT-UHFFFAOYSA-N
M.W : 228.24 Pubchem ID :1810581
Synonyms :

Calculated chemistry of [ 14389-86-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.38
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.245 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.271 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00827 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 14389-86-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14389-86-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 14389-86-7 ]

[ 14389-86-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 14389-86-7 ]
  • [ 17672-21-8 ]
  • [ 186501-21-3 ]
YieldReaction ConditionsOperation in experiment
87% Carbonyldiimidazole (CDI) (5.10 g, 31.5 mmol) was dissolved in 50 ml dry THF with stirring at room temperature under an argon atmosphere, and 2-(benzyloxy)benzoic acid (compound 2.4) (7.18 g, 31.5 mmol) was added to the mixture. After the evolution of CO2 ceased (ca. 5 min) the reaction mixture was stirred for an additional 10 minutes and <strong>[17672-21-8]methyl 2-amino-3-hydroxybenzoate</strong> (3.5 g, 21 mmol) was added. After stirring for an additional 10 minutes at room temperature, the reaction mixture was heated under reflux for 18 hours. The reaction mixture, brown in color, was concentrated and dissolved in a minimum volume of ethyl acetate (EtOAc). Silica gel (60-100 mesh) was added to make a slurry and solvent was evaporated to dryness. Column chromatography was performed using 20% EtOAc in hexane to give a light yellow solid (6.9 g, 87%): mp 104-105 C.; Rf 0.328 (20% EtOAc in hexanes); 1H NMR delta 3.80 (s, 3H), 5.50 (s, 2H), 7.05 (d, 1H, J=8.1 Hz), 7.10 (t, 1H), 7.24 (m, 2H), 7.34 (m, 3H), 7.47 (m, 3H), 7.61 (d, 1H, J=7.8 Hz), 8.27 (d, 1H, J=9.0 Hz), 9.28 (brs, 1H, NH), 12.27 (s, 1H, OH); 13C NMR delta 52.20, 70.80, 113.34, 120.94, 121.27, 121.58, 122.97, 125.70, 126.05, 126.93, 128.01, 128.21, 128.60, 132.69, 133.93, 136.22, 150.76, 157.01, 165.51, 167.57; CIMS m/z 378 (MH+); HRMS m/z calc'd for C22H20NO5: 378.1341, found 378.1343.
  • 2
  • [ 3381-87-1 ]
  • [ 14389-86-7 ]
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